propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate

C19H19N3O2S — CID 7250634

IUPACpropan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
SMILESCCc1cc(SCC(=O)OC(C)C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H19N3O2S/c1-4-13-9-17(25-11-18(23)24-12(2)3)22-16-8-6-5-7-15(16)21-19(22)14(13)10-20/h5-9,12H,4,11H2,1-3H3
InChIKeyZCWMSYATKOWPTR-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.97
Rot. Bonds5

About propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate

propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate (PubChem CID 7250634) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
PubChem CID7250634
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Namepropan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
SMILESCCc1cc(SCC(=O)OC(C)C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H19N3O2S/c1-4-13-9-17(25-11-18(23)24-12(2)3)22-16-8-6-5-7-15(16)21-19(22)14(13)10-20/h5-9,12H,4,11H2,1-3H3
InChIKeyZCWMSYATKOWPTR-UHFFFAOYSA-N
XLogP3.97
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250691
1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250626
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 7043764
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 7250701
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 6984555
ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
CID 7250668
N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 7250616
3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250649
(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide
CID 7250660
3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid
CID 25372136
3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250630
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 3905610

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate (CID 7250634) is propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate is CCc1cc(SCC(=O)OC(C)C)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate?
The InChIKey is ZCWMSYATKOWPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-4-13-9-17(25-11-18(23)24-12(2)3)22-16-8-6-5-7-15(16)21-19(22)14(13)10-20/h5-9,12H,4,11H2,1-3H3.
What are the key properties of propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate?
propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate has a molecular weight of 353.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate is sourced from PubChem (CID 7250634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).